1-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 743479
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: C1(=O)N(c2c(c3nc(n[nH]3)CCc3ccccc3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-18-12-13-25(20(27)22-18)16-9-5-4-8-15(16)19-21-17(23-24-19)11-10-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,23,24)(H,22,26,27)
• InChIKey: CCRGRIUBXQMJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 1-{2-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]phenyl}-1,3-diazinane-2,4-dione
• Synonyms: 1-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.250772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2426023
• LogD (pH = 7.4): 3.1878264
• Log P: 3.243407
• Molar Refractivity: 112.3302 cm^3
• Polarizability: 38.68701 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -4.32
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5